8-[[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]amino]-8-oxooctanoic acid

C24H35N3O6 — CID 90667456

IUPAC8-[[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]amino]-8-oxooctanoic acid
SMILESCC(=O)N1c2ccc(NC(=O)CCCCCCC(=O)O)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H35N3O6/c1-15(2)33-24(32)26-20-13-16(3)27(17(4)28)21-12-11-18(14-19(20)21)25-22(29)9-7-5-6-8-10-23(30)31/h11-12,14-16,20H,5-10,13H2,1-4H3,(H,25,29)(H,26,32)(H,30,31)/t16-,20+/m0/s1
InChIKeyRGQCVDYMUIHIFN-OXJNMPFZSA-N
MW461.56 g/mol
LogP4.37
Rot. Bonds10

About 8-[[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]amino]-8-oxooctanoic acid

8-[[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]amino]-8-oxooctanoic acid (PubChem CID 90667456) has the molecular formula C24H35N3O6 and a molecular weight of 461.56 g/mol. Its IUPAC name is 8-[[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]amino]-8-oxooctanoic acid.

Molecular Properties

Compound Name8-[[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]amino]-8-oxooctanoic acid
PubChem CID90667456
Molecular FormulaC24H35N3O6
Molecular Weight461.56 g/mol
Exact Mass461.25
IUPAC Name8-[[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]amino]-8-oxooctanoic acid
SMILESCC(=O)N1c2ccc(NC(=O)CCCCCCC(=O)O)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H35N3O6/c1-15(2)33-24(32)26-20-13-16(3)27(17(4)28)21-12-11-18(14-19(20)21)25-22(29)9-7-5-6-8-10-23(30)31/h11-12,14-16,20H,5-10,13H2,1-4H3,(H,25,29)(H,26,32)(H,30,31)/t16-,20+/m0/s1
InChIKeyRGQCVDYMUIHIFN-OXJNMPFZSA-N
XLogP4.37
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-[[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]amino]-8-oxooctanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Methyl (3r)-1-[(5s,6s,8r)-5-Amino-9-Butylamino-6-Hydroxy-3,3,8-Trimethyl-9-Oxo-Nonanoyl]-3,4-Dihydro-2h-Quinoline-3-Carboxylate
CID 24836809
methyl N-[(3R)-1-[(5S,6S,8S)-5-amino-8-(butylcarbamoyl)-6-hydroxy-3,3-dimethyl-8-(propan-2-yl)octanoyl]-1,2,3,4-tetrahydroquinolin-3-yl]carbamate
CID 9871731
methyl (3S)-1-[(5S,6S,8R)-5-amino-8-(butylcarbamoyl)-6-hydroxy-3,3,8-trimethyloctanoyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 23647856
methyl 1-[5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate
CID 44213183
6-({[1-(Methoxycarbonyl)-1,2,3,4-tetrahydro-6-quinolinyl]amino}carbonyl)-3-cyclohexene-1-carboxylic acid
CID 5312017
N-[[(5S)-3-[(2R)-1-formyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 12971637
[(2R,4S,5S)-1-(butylamino)-4-hydroxy-9-[(3R)-3-methoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-1,9-dioxononan-5-yl]azanium
CID 44629575
propan-2-yl N-[(2S,4R)-1-acetyl-6-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 90667453
N-[[(5S)-3-[(2S)-1-formyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44355636
Ethyl (1-acetyl-1,2,3,4-tetrahydroquinolin-6-yl)carbamate
CID 7656436
methyl N-[1-[5-amino-9-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate
CID 44213184
(1~{S},6~{R})-6-[(1-methoxycarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 8033325

Frequently Asked Questions

What is the IUPAC name of 8-[[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]amino]-8-oxooctanoic acid?
The IUPAC name of 8-[[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]amino]-8-oxooctanoic acid (CID 90667456) is 8-[[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]amino]-8-oxooctanoic acid.
What is the SMILES notation for 8-[[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]amino]-8-oxooctanoic acid?
The canonical SMILES for 8-[[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]amino]-8-oxooctanoic acid is CC(=O)N1c2ccc(NC(=O)CCCCCCC(=O)O)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of 8-[[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]amino]-8-oxooctanoic acid?
The InChIKey is RGQCVDYMUIHIFN-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H35N3O6/c1-15(2)33-24(32)26-20-13-16(3)27(17(4)28)21-12-11-18(14-19(20)21)25-22(29)9-7-5-6-8-10-23(30)31/h11-12,14-16,20H,5-10,13H2,1-4H3,(H,25,29)(H,26,32)(H,30,31)/t16-,20+/m0/s1.
What are the key properties of 8-[[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]amino]-8-oxooctanoic acid?
8-[[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]amino]-8-oxooctanoic acid has a molecular weight of 461.56 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]amino]-8-oxooctanoic acid is sourced from PubChem (CID 90667456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).